#!/bin/bash

#SBATCH --ntasks=6
#SBATCH --tasks-per-node=6
#SBATCH --job-name=test

myaccount=tpcss
export SLURM_ACCOUNT=$myaccount
export SBATCH_ACCOUNT=$myaccount
export SALLOC_ACCOUNT=$myaccount
myres=1
export SLURM_RESERVATION=${myaccount}_${myres}
export SBATCH_RESERVATION=${myaccount}_${myres}
export SALLOC_RESERVATIION=${myaccount}_${myres}


module load CP2K/6.1-foss-2017b
export OMP_NUM_THREADS=1

mpirun -np $SLURM_NTASKS --bind-to core cp2k.popt /nobackup/nconexs03/test.inp > /nobackup/nconexs03/test.out